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	hartrees
Energy at 0K	-194.053160
Energy at 298.15K	-194.057716
HF Energy	-194.053160
Nuclear repulsion energy	141.903351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3325	74.88
2	A'	3199	3060	16.08
3	A'	3178	3041	3.08
4	A'	3141	3005	4.45
5	A'	3043	2911	18.86
6	A'	2234	2137	8.26
7	A'	1720	1646	7.18
8	A'	1483	1418	10.02
9	A'	1440	1378	7.06
10	A'	1403	1342	5.98
11	A'	1275	1220	0.20
12	A'	1131	1082	0.11
13	A'	975	933	19.11
14	A'	913	874	2.33
15	A'	699	669	41.40
16	A'	666	638	4.35
17	A'	388	371	8.78
18	A'	163	156	0.54
19	A"	3099	2965	12.55
20	A"	1492	1427	6.99
21	A"	1078	1031	1.28
22	A"	1000	957	0.52
23	A"	756	723	27.08
24	A"	667	638	43.55
25	A"	513	490	17.83
26	A"	279	267	3.55
27	A"	117	112	0.77

Atom	x (Å)	y (Å)	z (Å)
H1	3.095	-0.997	0.000
C2	2.205	-0.417	0.000
C3	1.199	0.233	0.000
H4	0.118	2.074	0.000
C5	0.000	0.998	0.000
H6	-2.060	1.163	0.000
C7	-1.225	0.473	0.000
H8	-0.648	-1.592	0.000
H9	-2.145	-1.240	0.877
H10	-2.145	-1.240	-0.877
C11	-1.549	-0.981	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0621	2.2591	4.2767	3.6818	5.5884	4.5622	3.7892	5.3183	5.3183	4.6432
C2	1.0621		1.1970	3.2495	2.6197	4.5476	3.5427	3.0850	4.5132	4.5132	3.7956
C3	2.2591	1.1970		2.1354	1.4227	3.3891	2.4357	2.5964	3.7581	3.7581	3.0042
H4	4.2767	3.2495	2.1354		1.0825	2.3606	2.0900	3.7454	4.1077	4.1077	3.4806
C5	3.6818	2.6197	1.4227	1.0825		2.0662	1.3326	2.6700	3.2216	3.2216	2.5134
H6	5.5884	4.5476	3.3891	2.3606	2.0662		1.0837	3.0961	2.5593	2.5593	2.2047
C7	4.5622	3.5427	2.4357	2.0900	1.3326	1.0837		2.1438	2.1327	2.1327	1.4897
H8	3.7892	3.0850	2.5964	3.7454	2.6700	3.0961	2.1438		1.7711	1.7711	1.0884
H9	5.3183	4.5132	3.7581	4.1077	3.2216	2.5593	2.1327	1.7711		1.7543	1.0918
H10	5.3183	4.5132	3.7581	4.1077	3.2216	2.5593	2.1327	1.7711	1.7543		1.0918
C11	4.6432	3.7956	3.0042	3.4806	2.5134	2.2047	1.4897	1.0884	1.0918	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.764	C2	C3	C5	179.685
C3	C5	H4	116.285	C3	C5	C7	124.223
H4	C5	C7	119.492	C5	C7	H6	117.176
C5	C7	C11	125.793	H6	C7	C11	117.031
C7	C11	H8	111.565	C7	C11	H9	110.461
C7	C11	H10	110.461	H8	C11	H9	108.652
H8	C11	H10	108.652	H9	C11	H10	106.910

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.301
2	C	-1.226
3	C	1.182
4	H	0.318
5	C	-0.212
6	H	0.381
7	C	-0.722
8	H	0.278
9	H	0.241
10	H	0.241
11	C	-0.781

	x	y	z
x	13.217	-0.454	0.000
y	-0.454	8.433	0.000
z	0.000	0.000	6.418

<r²>	132.077
(<r²>)^1/2	11.492

All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)